6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile

C27H24N8O2S — CID 118481347

IUPAC6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(Nc6ccc(C#N)cn6)(CC4)C5)n23)cc1
InChIInChI=1S/C27H24N8O2S/c1-18-2-5-20(6-3-18)38(36,37)34-13-8-21-24(34)30-16-23-32-33-25(35(21)23)26-9-11-27(17-26,12-10-26)31-22-7-4-19(14-28)15-29-22/h2-8,13,15-16H,9-12,17H2,1H3,(H,29,31)
InChIKeyAVQJBYFMPRPTNL-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.96
Rot. Bonds5

About 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile

6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile (PubChem CID 118481347) has the molecular formula C27H24N8O2S and a molecular weight of 524.61 g/mol. Its IUPAC name is 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile
PubChem CID118481347
Molecular FormulaC27H24N8O2S
Molecular Weight524.61 g/mol
Exact Mass524.17
IUPAC Name6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(Nc6ccc(C#N)cn6)(CC4)C5)n23)cc1
InChIInChI=1S/C27H24N8O2S/c1-18-2-5-20(6-3-18)38(36,37)34-13-8-21-24(34)30-16-23-32-33-25(35(21)23)26-9-11-27(17-26,12-10-26)31-22-7-4-19(14-28)15-29-22/h2-8,13,15-16H,9-12,17H2,1H3,(H,29,31)
InChIKeyAVQJBYFMPRPTNL-UHFFFAOYSA-N
XLogP3.96
TPSA130.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile (CID 118481347) is 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(Nc6ccc(C#N)cn6)(CC4)C5)n23)cc1.
What is the InChIKey of 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile?
The InChIKey is AVQJBYFMPRPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2S/c1-18-2-5-20(6-3-18)38(36,37)34-13-8-21-24(34)30-16-23-32-33-25(35(21)23)26-9-11-27(17-26,12-10-26)31-22-7-4-19(14-28)15-29-22/h2-8,13,15-16H,9-12,17H2,1H3,(H,29,31).
What are the key properties of 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile?
6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile has a molecular weight of 524.61 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 118481347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).